Re: [AMBER] md stopping in TI calculation

From: <steinbrt.rci.rutgers.edu>
Date: Tue, 14 Feb 2012 07:07:24 -0500 (EST)

Hi,

> What is your mean of serial and parallel test?

The tests are in $AMBERHOME/test Check the manual on how to run these and
make sure they pass on your current setup.

> I run tutorial A9 in my system without any error and problem.

Can you check if your disk is full or something like that? Your simulation
just stopping after a few steps sounds very strange. The files you sent me
run fine on my machine, so this seems not to be an Amber problem per se.
As long as you can't run your input with ntpr=1 and nstlim=50 and get it
to complete, something has to be wrong with your machine, MPI setup, user
permissions, quota etc.

Thomas

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Tue Feb 14 2012 - 04:30:02 PST
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